N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 320868
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1nsnc1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1nsnc1
• InChI: InChI=1S/C19H21N5O2S/c1-19(2)8-15(22-18(25)16-11-21-27-23-16)14-10-20-24(17(14)9-19)12-4-6-13(26-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,25)
• InChIKey: VNDFXULAHGLLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.578031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.808361
• LogD (pH = 7.4): 2.808411
• Log P: 2.8084373
• Molar Refractivity: 105.1118 cm^3
• Polarizability: 39.566032 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.61
• LOG S: -5.38
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 3